4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile

C23H14ClN3S — CID 3816339

IUPAC4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Sc2ccc(Cl)cc2)nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H14ClN3S/c24-18-11-13-19(14-12-18)28-23-20(15-25)21(16-7-3-1-4-8-16)26-22(27-23)17-9-5-2-6-10-17/h1-14H
InChIKeyBWMYLJLSUQTZOB-UHFFFAOYSA-N
MW399.91 g/mol
LogP6.49
Rot. Bonds4

About 4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile

4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 3816339) has the molecular formula C23H14ClN3S and a molecular weight of 399.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile
PubChem CID3816339
Molecular FormulaC23H14ClN3S
Molecular Weight399.91 g/mol
Exact Mass399.06
IUPAC Name4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Sc2ccc(Cl)cc2)nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H14ClN3S/c24-18-11-13-19(14-12-18)28-23-20(15-25)21(16-7-3-1-4-8-16)26-22(27-23)17-9-5-2-6-10-17/h1-14H
InChIKeyBWMYLJLSUQTZOB-UHFFFAOYSA-N
XLogP6.49
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.91
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile (CID 3816339) is 4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile is N#Cc1c(Sc2ccc(Cl)cc2)nc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is BWMYLJLSUQTZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3S/c24-18-11-13-19(14-12-18)28-23-20(15-25)21(16-7-3-1-4-8-16)26-22(27-23)17-9-5-2-6-10-17/h1-14H.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile?
4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 399.91 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-2,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 3816339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).